2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile

C20H13F3N2O4S — CID 11647723

IUPAC2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C20H13F3N2O4S/c21-20(22,23)11-1-4-15(10(7-11)9-24)29-12-2-3-13-14(5-6-28-16(13)8-12)17-18(26)25-19(27)30-17/h1-4,7-8,14,17H,5-6H2,(H,25,26,27)/t14-,17?/m1/s1
InChIKeyFEXVJXJQYYKROC-XPCCGILXSA-N
MW434.40 g/mol
LogP4.59
Rot. Bonds3

About 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile

2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile (PubChem CID 11647723) has the molecular formula C20H13F3N2O4S and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile
PubChem CID11647723
Molecular FormulaC20H13F3N2O4S
Molecular Weight434.40 g/mol
Exact Mass434.05
IUPAC Name2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C20H13F3N2O4S/c21-20(22,23)11-1-4-15(10(7-11)9-24)29-12-2-3-13-14(5-6-28-16(13)8-12)17-18(26)25-19(27)30-17/h1-4,7-8,14,17H,5-6H2,(H,25,26,27)/t14-,17?/m1/s1
InChIKeyFEXVJXJQYYKROC-XPCCGILXSA-N
XLogP4.59
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
CID 11619165
5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
CID 58005418
CID 73031580
CID 73031580
(5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
CID 164675885
4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile
CID 11553786
5-[(4R)-7-[5-chloro-2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
CID 11561607
5-[(4R)-7-[2-(1-hydroxyethyl)-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
CID 11568676
2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid
CID 11576073
5-[(4R)-7-[2-ethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
CID 11697842
2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzaldehyde
CID 11704782
5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
CID 11711814
5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione
CID 18786075

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile (CID 11647723) is 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.
What is the InChIKey of 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile?
The InChIKey is FEXVJXJQYYKROC-XPCCGILXSA-N. The full InChI is InChI=1S/C20H13F3N2O4S/c21-20(22,23)11-1-4-15(10(7-11)9-24)29-12-2-3-13-14(5-6-28-16(13)8-12)17-18(26)25-19(27)30-17/h1-4,7-8,14,17H,5-6H2,(H,25,26,27)/t14-,17?/m1/s1.
What are the key properties of 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile?
2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile has a molecular weight of 434.40 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11647723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).